2-(Methanesulfonyloxy)ethyl methanesulfonate

Introduction

CAS No. :	4672-49-5	MDL No. :	MFCD00025060
Formula :	C4H10O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSQFARNGNIZGAW-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	20796
Synonyms :		Chemical Name :	2-(Methanesulfonyloxy)ethyl methanesulfonate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.44
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-1.14
Consensus Log Po/w :	-0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	115.0 mg/ml ; 0.528 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	38.0 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	34.4 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine